def test_dataset_linear_combination_happy_path(tmp_path):
protein = mock_valid_protein(tmp_path)
uut = proteins.Datasets(protein)
smiles, scores = uut.with_linear_combination_score('dummy', A=1.0, B=1.0)
assert smiles[0] == 'C'
assert scores[0] == 2.0
def test_dataset_linear_combination_raises_with_non_existing_component(
tmp_path):
protein = mock_valid_protein(tmp_path)
uut = proteins.Datasets(protein)
with pytest.raises(ValueError):
_ = uut.with_linear_combination_score('dummy',
A=1.0,
no_such_component=1.0)
def test_datasets_get_dataset_happy_path(tmp_path):
protein = mock_valid_protein(tmp_path)
uut = proteins.Datasets(protein)
smiles, docking_scores = uut['dummy']
assert len(smiles) == len(docking_scores)
assert smiles[0] == 'C'
assert docking_scores[0] == -2.3
def test_dataset_linear_combination_happy_path_with_dict_passed_components(
tmp_path):
protein = mock_valid_protein(tmp_path)
uut = proteins.Datasets(protein)
components = {'()': 2.0, 'A': -1.0, 'B': 1.0}
smiles, scores = uut.with_linear_combination_score('dummy', **components)
assert smiles[0] == 'C'
assert scores[0] == 2.0
def test_datasets_raises_when_dataset_does_not_exist(tmp_path):
protein = mock_valid_protein(tmp_path)
uut = proteins.Datasets(protein)
with pytest.raises(KeyError):
_ = uut['no_such_dataset']